IMPACTS

In-silico Metabolism Prediction by A ctivated Cytochromes and Transition States

IMPACTS is a tool for the prediction of sites of metabolism (SoM) of small molecules by cytochromes P450.

This program combines docking to metabolic enzymes, transition state modeling, and rule-based substrate reactivity prediction to predict the site of metabolism (SoM) of xenobiotics. It predicts the most likely site(s) of reaction and transition state (TS) structures of small molecules when reacting with the CYP heme as the activated iron-oxygen species. It uses a significantly modified version of our FITTED docking program to predict CYP-mediated metabolism of small molecules.

This program was originally reported in 2012 and has been further optimized since then.

  • Campagna-Slater V., Pottel J., Therrien E., Cantin L.-D., Moitessier N. Development of a computational tool to rival experts in the prediction of sites of metabolism of xenobiotics by P450s Journal of Chemical Information and Modeling (2012), 52, 2471-2483 link

  • Conversion of this program into a reactive metabolite predictor (METABOLICS) has started

  • Tomberg A., Pottel J., Liu Z., Labute P., Moitessier N. Understanding P450-mediated Bio-transformations into Epoxide and Phenolic Metabolites Angewandte Chemie International Edition (2015), 54, 11, 13743–13747 link

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